1-(azepan-1-yl)-3-[3-(1,4-oxazepan-4-ylmethyl)phenoxy]propan-2-ol

C21H34N2O3 — CID 72839922

IUPAC1-(azepan-1-yl)-3-[3-(1,4-oxazepan-4-ylmethyl)phenoxy]propan-2-ol
SMILESOC(COc1cccc(CN2CCCOCC2)c1)CN1CCCCCC1
InChIInChI=1S/C21H34N2O3/c24-20(17-22-9-3-1-2-4-10-22)18-26-21-8-5-7-19(15-21)16-23-11-6-13-25-14-12-23/h5,7-8,15,20,24H,1-4,6,9-14,16-18H2
InChIKeyVBMZMIRKSYZZHV-UHFFFAOYSA-N
MW362.51 g/mol
LogP2.52
Rot. Bonds7

About 1-(azepan-1-yl)-3-[3-(1,4-oxazepan-4-ylmethyl)phenoxy]propan-2-ol

1-(azepan-1-yl)-3-[3-(1,4-oxazepan-4-ylmethyl)phenoxy]propan-2-ol (PubChem CID 72839922) has the molecular formula C21H34N2O3 and a molecular weight of 362.51 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-[3-(1,4-oxazepan-4-ylmethyl)phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(azepan-1-yl)-3-[3-(1,4-oxazepan-4-ylmethyl)phenoxy]propan-2-ol
PubChem CID72839922
Molecular FormulaC21H34N2O3
Molecular Weight362.51 g/mol
Exact Mass362.26
IUPAC Name1-(azepan-1-yl)-3-[3-(1,4-oxazepan-4-ylmethyl)phenoxy]propan-2-ol
SMILESOC(COc1cccc(CN2CCCOCC2)c1)CN1CCCCCC1
InChIInChI=1S/C21H34N2O3/c24-20(17-22-9-3-1-2-4-10-22)18-26-21-8-5-7-19(15-21)16-23-11-6-13-25-14-12-23/h5,7-8,15,20,24H,1-4,6,9-14,16-18H2
InChIKeyVBMZMIRKSYZZHV-UHFFFAOYSA-N
XLogP2.52
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-(azepan-1-yl)-3-[3-(azetidin-1-ylmethyl)phenoxy]propan-2-ol
CID 97274515
(2S)-1-[3-(1,3-dihydroisoindol-2-ylmethyl)phenoxy]-3-morpholin-4-ylpropan-2-ol
CID 97271303
(2R)-1-(azepan-1-yl)-3-[3-[(4-fluoropiperidin-1-yl)methyl]phenoxy]propan-2-ol
CID 97285580
(2S)-1-(azepan-1-yl)-3-[3-[(4-fluoropiperidin-1-yl)methyl]phenoxy]propan-2-ol
CID 97285581
1-[3-(aminomethyl)phenoxy]-3-morpholin-4-ylpropan-2-ol
CID 43253326
1-(azepan-1-yl)-3-[3-[[methyl(2-morpholin-4-ylethyl)amino]methyl]phenoxy]propan-2-ol
CID 45207449
(2S)-3-[3-(piperidin-1-ylmethyl)phenoxy]propane-1,2-diol
CID 70943120
1-[3-(2-hydroxy-3-piperidin-1-ylpropoxy)phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 3133154
1-[3-[(2,2-dimethylpyrrolidin-1-yl)methyl]phenoxy]-3-morpholin-4-ylpropan-2-ol
CID 72859174
1-[3-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]phenoxy]-3-(azocan-1-yl)propan-2-ol
CID 172656826
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(piperidin-1-ylmethyl)phenoxy]propan-2-ol
CID 72898065
methyl 1-[[3-[3-(azepan-1-yl)-2-hydroxypropoxy]phenyl]methyl]piperidine-4-carboxylate
CID 45205503

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-3-[3-(1,4-oxazepan-4-ylmethyl)phenoxy]propan-2-ol?
The IUPAC name of 1-(azepan-1-yl)-3-[3-(1,4-oxazepan-4-ylmethyl)phenoxy]propan-2-ol (CID 72839922) is 1-(azepan-1-yl)-3-[3-(1,4-oxazepan-4-ylmethyl)phenoxy]propan-2-ol.
What is the SMILES notation for 1-(azepan-1-yl)-3-[3-(1,4-oxazepan-4-ylmethyl)phenoxy]propan-2-ol?
The canonical SMILES for 1-(azepan-1-yl)-3-[3-(1,4-oxazepan-4-ylmethyl)phenoxy]propan-2-ol is OC(COc1cccc(CN2CCCOCC2)c1)CN1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-3-[3-(1,4-oxazepan-4-ylmethyl)phenoxy]propan-2-ol?
The InChIKey is VBMZMIRKSYZZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O3/c24-20(17-22-9-3-1-2-4-10-22)18-26-21-8-5-7-19(15-21)16-23-11-6-13-25-14-12-23/h5,7-8,15,20,24H,1-4,6,9-14,16-18H2.
What are the key properties of 1-(azepan-1-yl)-3-[3-(1,4-oxazepan-4-ylmethyl)phenoxy]propan-2-ol?
1-(azepan-1-yl)-3-[3-(1,4-oxazepan-4-ylmethyl)phenoxy]propan-2-ol has a molecular weight of 362.51 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-3-[3-(1,4-oxazepan-4-ylmethyl)phenoxy]propan-2-ol is sourced from PubChem (CID 72839922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).